A molecular representation to identify isofunctional molecules
Philippe Pinel, Gwenn Guichaoua, Nicolas Devaux, Yann Gaston‐Mathé, Brice Hoffmann, Véronique Stoven
The paper introduces IFPP, a molecular representation for identifying isofunctional molecules, and proposes Metric Learning to improve scalability for large libraries.
Molecular Informatics · Mar 1, 2025Peer-reviewedBioinformatics